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To study the importance of the adsorption mechanism of methane (CH₄) and carbon dioxide (CO₂) in coal for coalbed methane development, we aimed to reveal the influence mechanism of adsorption pressure, temperature, gas properties, water content, and other factors on gas molecular adsorption behavior from the molecular level. In this study, we selected the nonsticky coal in Chicheng Coal Mine as the research object. Based on the coal macromolecular model, we used the molecular dynamics (MD) and Monte Carlo (GCMC) methods to simulate and analyze the conditions of different pressure, temperature, and water content. The change rule and microscopic mechanism of the adsorption amount, equal adsorption heat, and interaction energy of CO₂ and CH₄ gas molecules in the coal macromolecular structure model establish a theoretical foundation for revealing the adsorption characteristics of coalbed methane in coal and provide technical support for further improving coalbed methane extraction.