The achievement of water sustainability necessitates the development and application of comprehensive assessment tools to monitor and evaluate the impact of water resource management. This article presents a comprehensive comparative analysis of various water sustainability indices, emphasizing their underlying principles, methodologies, and potential applications. Our study reveals the diverse landscape of existing indices, illustrating that even indices with similar names can vary significantly in scope and methodology. Via a systematic review of 124 publications, this study provides insights into existing composite indices related to water sustainability, highlighting their specific applications and potential contributions to water resource management and sustainability. The information gathered from the selected papers was synthesized and analyzed thematically to identify common patterns through keyword co-occurrence mapping, SDG mapping, standard review protocols, and cluster analyses. Through a cluster analysis, we identified six distinct clusters of indices, highlighting the need for careful consideration in selecting appropriate ones. Moreover, our analysis of co-occurring keywords underscores the close relationship between sustainable development, water resources, water supply, and water conservation within the context of water-related indices. Notably, these indices address not only sustainable development goal six but also a number of other interconnected goals. It was also found that “sustainability index” is a common name for different nature water indices. This review also identifies research gaps in the existing literature. However, significant limitations exist, including a lack of historical application and future projections for many current water sustainability indicators. Without the ability to track changes over time and project the future, identifying areas of improvement and measuring progress toward long-term water sustainability goals becomes challenging. Furthermore, many indices are complex and designed for watershed or regional levels, limiting their adaptability to different contexts. Despite these challenges, indices remain valuable tools for assessing and managing water resources sustainably, addressing various dimensions of sustainability, and supporting decision-making processes across different sectors and contexts.