Water and land resources (WLR) are the fundamental resources for social and economic growth, and there is a complicated interaction association between WLR. The rational utilization and coordinated development of WLR are related to the sustainable development of human society. Innovatively combing the comprehensive assessment index (CAI) methodology, the regional centre of gravity method, the coupling coordination degree (CCD) model, and the panel model, the spatiotemporal evolution characteristics of the relationship between WLR and the relationship’s influencing factors from 2004 to 2020 was investigated in the wind-sand region of the upper Yellow River (WSUYR). The results show that: (1) Nevertheless, the WLR system CAI for the WSUYR demonstrated steady growth, and the regions with a favourable WLR system CAI were concentrated in the middle and east of the area. (2) The WSUYR represents the point where the CCD of the WLR system exponentially transitioned from the discoordination degree to the coordination stage, establishing a favourable overall trend. In the WSUYR, there are wide geographical variances in the CCD of the WLR system, but even though the divergence throughout cities has steadily closed to a growth trajectory. The two underlying variables that limit the CCD of local WLR are the scarcity of water resources and the destabilization of the water resources subsystem. (3) The CCD of the WLR system in the WSUYR is significantly influenced by factors such as population density, total water resources per capita, vegetation index, the green coverage rate of built-up areas, per capita GDP, and science and technology expenditure. This study can offer a scientific justification and pertinent recommendations for the sensible utilization and effective management of WLR in the WSUYR.