ABSTRACTThe inversion of subsurface geological structures is a crucial approach for gaining insights into the internal composition of the earth. In this paper, we propose a novel inversion method combining the nonsingular indirect boundary element method (IBEM) with the multistrategy particle swarm optimization (MSPSO) algorithm, tailored for accurately inverting 3D subsurface cavities. Leveraging the semi‐analytical nature of IBEM offers advantages such as dimensionality reduction, automatic fulfillment of radiation conditions at infinity, and high computational accuracy. Furthermore, to augment global optimization and local search capabilities, an MSPSO algorithm is introduced. Employing multiple optimization strategies enhances particle diversity, accelerates algorithm convergence, and mitigates the risk of local optima. Through the consideration of subsurface cavities with varying parameters, this method quickly identifies the approximate location of the cavity within a wide search range. The final results demonstrate that the proposed method can simultaneously and accurately invert the 3D spatial position, size, and orientation of the cavity.