The Yellow River Basin (YRB) occupies an important position in China’s socioeconomic development and ecological conservation efforts. Understanding the spatiotemporal characteristics of the relationships among multiple ecosystem services (ESs) and their drivers is crucial for regional sustainable development and human-earth system coordination. This study simulated food production (FP), water yield (WY), net primary production (NPP), soil conservation (SC), and habitat quality (HQ) in the YRB from 2000 to 2020, and evaluated the spatial evolution and the relationship of ESs at the raster scale. Redundancy analysis was used to identify the impact of natural, socioeconomic, and landscape patterns on the relationship between ESs. The results demonstrated that the average HQ per unit area decreased by 18.10%, while SC, NPP, WY, and FP increased by 42.68%, 47.63%, 30.82%, and 67.10%, respectively, from 2000 to 2020. The relationship between ESs in the YRB was dominated by weak trade-offs and weak synergies at a temporal scale, with the trade-offs strengthened in the Upper Yellow River Basin (UYRB) and the Middle Yellow River Basin (MYRB), and synergies strengthened in the Lower Yellow River Basin (LYRB). At the spatial scale, the relationships between HQ and WY, HQ and SC, HQ and NPP, FP and SC, and FP and HQ were all dominated by trade-offs, while other ES pairs were mostly based on synergistic relationships. In the YRB, the relationships among ESs were mainly influenced by human disturbance, precipitation, and land-use and exploitation intensity. Specifically, the trade-offs among ESs in the UYRB were primarily affected by precipitation, and those in the MYRB and LYRB by human disturbance. The heterogeneity of the landscape could also effectively promote synergies among ESs. This study could provide insights into trade-offs and synergies among ESs and their driving forces and lay a foundation for ecological restoration and sustainable development of ESs in the YRB.