In shale, pore structure plays an extremely significant effect on CH4 storage and transportation in a reservoir, especially for the reservoir involving large amounts of extremely tiny nanopore and variance of microstructure. In this study, three molecular dynamics models for different types of kerogen nanopores such as serration type, arc type and great-wall type are established, validated and implemented to assess the impact of pore structure on CH4 adsorption and diffusion behaviors in kerogen matrix and nanopore at temperature 320 ∼ 380 K, pressure 5 ∼ 20 MPa and pore size 3 ∼ 5 nm. The simulation results demonstrate that the CH4 density in the bulk of serration-type, arc-type and great-wall-type pores is 1.6, 1.3 and 1.9 higher than that inside kerogen molecules. Increasing temperature can weaken the adsorption capacity of kerogen, but the serration-type pore is the most sensitive to temperature. Regardless of the pore type, increasing pressure can significantly enhance the adsorption capacity of kerogen which is almost unaffected by pore size, whereas the CH4 diffusion coefficient increases with pore size. Furthermore, the great-wall-type pore can adsorb more CH4 molecules due to its smooth surface, followed by change in the arc-type and serration-type pores in turn. Among these types of pores, the CH4 diffusion coefficient is the most insensitive to the size of arc-type pore. Hence, the influences of kerogen pore structure under different conditions of temperature, pressure and pore size are quantified in this work to improve a comprehensive understanding of CH4 adsorption and diffusion behaviors in shale, thereby contributing to high-efficient and sustainable development of shale gas reservoirs.