Constructing underground reservoirs in coal mines can effectively improve the recycling of mine water. Water-rock interactions within underground reservoirs have been demonstrated to improve water quality; however, the mechanisms underlying these water-rock interactions remain unclear, hindering the widespread applications of underground reservoirs. Thus, this study focused on the underground reservoir of the Shendong Daliuta coal mine. Through on-site sampling tests and single-mineral leaching experiments, combined with X-ray diffraction, X-ray fluorescence spectrometry, and scanning electron microscopy, the water quality characteristics of the inlet and outlet water samples from the coal mine underground reservoir were analyzed. Moreover, the physical and chemical properties of the collapsed rocks in the reservoir were investigated, with the aim of clarifying the mechanism underlying the water-rock interactions in coal mine underground reservoirs. The results revealed a significant self-purification effect of the coal mine underground reservoir. Compared with the inlet water sample, the outlet water sample featured substantially reduced amounts of solid-suspended substances, turbidity, total dissolved solids, and electrical conductivity, with the average removal rates of Fe and Mn approaching 98.73 and 92.12%, respectively. Along the flow direction of the inlet and outlet water of the coal mine underground reservoir, the concentrations of Na+ and Cl- presented an increasing trend, whereas the concentrations of Ca2+, Mg2+, and HCO3 - presented a decreasing trend. The concentration of K+ changed insignificantly, while the concentration of SO4 2- fluctuated unstably. The collapsed rocks in the Daliuta coal mine underground reservoir primarily comprised mudstone and sandstone with mineral components including quartz, orthoclase, albite, illite, kaolinite, glauconite, calcite, and pyrite. Among these, kaolinite exhibited the strongest adsorption capacity for Na+, Ca2+, and Mg2+ present in the mine water, while glauconite demonstrated the strongest dissolution capacity for Mg2+. Illite presented the strongest dissolution capacity for K+, while albite presented the strongest dissolution capacity for Na+. The water-rock interactions within the coal mine underground reservoir primarily included dissolution and adsorption processes, wherein mudstone and fine sandstone both played dominant roles in the adsorption of Ca2+, as well as in the dissolution of K+, Na+, and Mg2+. In particular, mudstone exhibited a stronger adsorption capacity than fine sandstone, whereas fine sandstone presented a stronger dissolution capacity than mudstone. Thus, our results offer theoretical guidance for understanding water quality purification mechanisms in coal mine underground reservoirs.