Scholars often consider the deformation of a foundation pit retaining structure as a significant indicator of its stability. However, the current theoretical prediction formula for pit with pile–anchorretaining structure deformation is not yet perfect. This study utilizes a simplified spatial deformation model of a pile–anchorretaining structure and the principle of minimum potential energy to derive a prediction formula for the retaining structure’s spatial deformation. Afterwards, a numerical simulation model is developed based on actual engineering practices. On-site monitoring data is compared with the results of theoretical calculation formulas and numerical simulation models to validate their applicability. The research findings reveal minimal discrepancies between the theoretical calculation results, numerical simulation outcomes, and on-site monitoring data, indicating a high level of accuracy. Those three results follow consistent rules. The horizontal deformation curve of the crown beam exhibits a ‘V’-shaped distribution, and as the distance from the calculation point to the centerline of the foundation pit decreases, the horizontal deformation of the crown beam increases. The horizontal deformation curve of the pile displays a ‘V’-shaped distribution, and the pile’s horizontal deformation increases as the distance to the centerline of the foundation pit decreases. The research findings indicate that increasing the size and material strength of the crown beam and waist beam has only a limited effect on controlling the retaining structure’s deformation. However, by increasing the size and material strength of the pile, the deformation of the retaining structure can be significantly reduced.