Abstract Ni-based superalloys are key materials for hot-end components of aeroengines. Considering the importance and complex of aeroengine components, the understanding on fundamental mechanisms in Ni-based superalloys has been a long-standing demand and challenge. Thanks to the robustness in physics and the fast improvement of computer technology in the past thirty years, atomistic simulation methods have become one of the most popular techniques to study the fundamental mechanisms in Ni-based superalloys. Surprisingly, there has been no review on the atomistic simulation studies of Ni-based superalloys. In the present work, we provide an overview on the studies of Ni-based superalloys by atomistic simulation methods including molecular dynamics (MD), Monte Carlo (MC) and phase field crystal (PFC). Given the small scale of atomistic simulation methods, it is naturally found that the atomistic simulation studies of Ni-based superalloys mainly focus on micro-defects (e.g. alloying element, dislocation and phase microstructure) and the interaction between them, as well as their relation with mechanical properties, which are reviewed in detail with a separate section for each issue. Based on the results of atomistic simulation of Ni-based superalloys, the simulation validity and gap with experiments are critically discussed, as well as some outlooks are proposed.