Optimizing the building performance at the early design stage is justified as a promising approach to achieve many sustainable design goals in buildings; in particular, it opens a new era of attractive energy-efficient design for designers and architects to create new building constructions with high-energy efficiency and better overall performance. Accordingly, this study aims to provide a comprehensive review of performance optimization studies on heating, cooling, and lighting energy systems of buildings during the design stages, conducting a systematical review covering various aspects ranging from the building type, optimization inputs, the approach used, and the main conclusion. Furthermore, the benefits and limitations of early optimizations in the energy-efficient design performance of buildings and future research directions are identified and discussed. The review results show that previous research efforts of optimizing energy-efficient design performance in buildings have addressed a wide variety of early stage design optimization issues, including orientation and multi-objective building function-related conflicts, such as cooling and lighting. However, significant research issues related to investigations of design envelope materials, proper energy-efficient design form, and other passive parameters, such as solar photovoltaic systems, are still lacking. Therefore, future research should be directed towards improving existing optimization approach frameworks in the context of appropriate energy-efficient design features; integrating sensitivity and uncertainty analyses in the performance optimization framework of buildings to provide a more balanced assessment of influential design envelope properties and extending optimal design envelope investigations of buildings to include other passive parameters and lifecycle assessment under long-term weather conditions.