To investigate the mechanical properties and energy evolution laws of rocks under true triaxial unloading conditions, a study was conducted using a true triaxial rock testing system on three different types of rocks: coal, sandy mudstone, and siltstone. The study examined the mechanical behavior, failure patterns, and fractal dimensions of these rocks under true triaxial unloading conditions. The tests revealed significant variations in stress–strain curves and failure patterns among the different rock types. Observation indicated that rocks with lower peak strength exhibited higher fractal dimensions and increased fragmentation upon failure. Subsequently, based on the experimental data of siltstone, the impact of the unloading rate and particle size distribution on the energy evolution under true triaxial single-sided unloading paths was further investigated using the three-dimensional particle flow software PFC3D 6.0, revealing the micro-mechanisms of rock energy evolution. The study revealed that when the initial stress unloading level was low, the total energy and strain energy at the peak strength exhibited a strong linear relationship with the unloading rate. Before the stress peak, the dissipative energy was mainly composed of frictional energy. After the stress peak, the dissipative energy consisted of frictional energy, damping energy, and kinetic energy. The heterogeneity of rock significantly affected the distribution of dissipative energy, with an increase in rock heterogeneity leading to a decrease in frictional energy and an increase in kinetic energy.