Abstract The shape of tailing particles is essential factors of their macroscopic mechanical properties. Scholars have studied the effects of controllable factors, such as loading method, confining pressure, and strain rate, on the strength of tailing sand. However, research on the tailing particle structure and shape through laboratory tests has proved to be difficult due to the uncertain and discrete tailing particle distribution. Thus, the macro-mesoscopic response of heteromorphic tailing particles is rarely investigated. In this paper, the macro-mesoscopic response of heteromorphic tailing particles is studied using multisphere approximation, and numerical simulation of triaxial tests on the particles is conducted. Nonlinear evolution patterns of porosity, internal friction angle, and cohesion of heteromorphic tailing particles with the variation of angularity were investigated using the flexible boundary program developed in this study, which revealed the intrinsic relationship between the mesostructure evolution mechanism and the macroscopic engineering characteristics of heteromorphic tailing particles. The research results showed that (1) changes in angularity led to tailing particle rearrangements and, in turn, porosity changes. With increased angularity and confining pressure, particle sphericity decreased, and the deviatoric and peak stress increased accordingly. In the meantime, the softening was more significant as the peak stress was exceeded, while the cohesive force generally increased. (2) With fixed particle shape and angularity, the internal friction angle decreased slightly as the effective confining pressure increased. (3) In the shearing process, the simulated contact force chain evolution of tailing particles with different shapes was similar. The disordered contact force chains gradually undergo directional connection, i.e., the increased confining pressure reduced the number of free tailing particles and increased the number of stressed particles. (4) The triaxial stress-strain and peak stress in rigid boundary simulations under different confining pressures were slightly lower than those in the flexible boundary simulations. However, the difference was insignificant, indicating the good feasibility and reasonability of rigid boundary simulations for the macroscopic mechanical behaviors in triaxial tests. The research results could offer more direct insights into the macro-mesoscopic response and mechanical mechanisms of nonspherical particles and provide references for the simulation of tailings at the microscopic levels.